SCS-C005995

muquketone

Pathway: Terpenoids Superclass: Apocarotenoids | Sesterterpenoids | Diterpenoids Class: Apocarotenoids (β-) | Cyclophytane diterpenoids | Monocarbocyclic sesterterpenoids

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Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Diacarnus megaspinorhabdosa (NA)

Kingdom Metazoa Phylum Porifera Class Demospongiae Order Poecilosclerida Family Podospongiidae Genus Diacarnus Species Diacarnus megaspinorhabdosa

South China Sea

DOI: 10.1248/cpb.c15-00022 · CHEMICAL & PHARMACEUTICAL BULLETIN

Drug-likeness (Lipinski Ro5)

Molecular Weight

262.4 Da

Threshold ≤ 500

ALogP

5.61

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

1 violation (ALogP) — borderline drug-like

Chemical Properties

Molecular Formula:

C18H30O

Molecular Weight:

262.4370 Da

SMILES:

CC(=O)CC/C=C(\C)CCC1=C(C)CCCC1(C)C

InChIKey:

                        JJTXQCMHUFFVOF-RIYZIHGNSA-N
                        
                    

InChI:

InChI=1S/C18H30O/c1-14(8-6-10-16(3)19)11-12-17-15(2)9-7-13-18(17,4)5/h8H,6-7,9-13H2,1-5H3/b14-8+

Calculated Properties

ALogP:

5.609 lipophilicity

TPSA:

17.07 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (0 aromatic)

Chiral Centers:

Fsp³:

0.7222 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005995

NPClassifier Pathway:

Terpenoids

NPClassifier Superclass:

Apocarotenoids Sesterterpenoids Diterpenoids

NPClassifier Class:

Apocarotenoids (β-) Cyclophytane diterpenoids Monocarbocyclic sesterterpenoids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

Activity values are displayed only when a quantitative or clearly reported result is available. Tested organisms, cell lines and molecular targets are shown under Target / model.

Activity	Assay	Target / model	Result	Reference
Antitumor	IC50	NCI-H446, NCI-H460, SGC-7901, HeLa, MCF-7 cancer cell lines	> 50.0 μM	10.1248/cpb.c15-00022 CHEMICAL & PHARMACEUTICAL BULLETIN

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